3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

C18H21N3O4 — CID 56749108

IUPAC3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCC(C)c1noc(C2CCCN2C(=O)c2coc3c2C(=O)CCC3)n1
InChIInChI=1S/C18H21N3O4/c1-10(2)16-19-17(25-20-16)12-5-4-8-21(12)18(23)11-9-24-14-7-3-6-13(22)15(11)14/h9-10,12H,3-8H2,1-2H3
InChIKeyYKDYWFYVNAEXBH-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.28
Rot. Bonds3

About 3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one

3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 56749108) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID56749108
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCC(C)c1noc(C2CCCN2C(=O)c2coc3c2C(=O)CCC3)n1
InChIInChI=1S/C18H21N3O4/c1-10(2)16-19-17(25-20-16)12-5-4-8-21(12)18(23)11-9-24-14-7-3-6-13(22)15(11)14/h9-10,12H,3-8H2,1-2H3
InChIKeyYKDYWFYVNAEXBH-UHFFFAOYSA-N
XLogP3.28
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-3-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one
CID 97136139
3-[(2S)-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137242413
(3-phenyl-1H-pyrazol-5-yl)-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 95221174
2-methyl-6-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 70726099
[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 131901774
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 70787503
(2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 95200637
[4-(2-methyltetrazol-5-yl)phenyl]-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 97138705
N-cyclopentyl-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
CID 70772545
2-(methylamino)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 56862607
3,4-dihydro-2H-chromen-6-yl-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 156609743
1H-indazol-3-yl-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 70728158

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 56749108) is 3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is CC(C)c1noc(C2CCCN2C(=O)c2coc3c2C(=O)CCC3)n1.
What is the InChIKey of 3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is YKDYWFYVNAEXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-10(2)16-19-17(25-20-16)12-5-4-8-21(12)18(23)11-9-24-14-7-3-6-13(22)15(11)14/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one?
3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 343.38 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 56749108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).